3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

C23H19FN2O4 — CID 68661767

IUPAC3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1ccc(F)c(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIInChI=1S/C23H19FN2O4/c1-14-6-8-18(24)21(10-14)30-17-7-9-19-20(12-17)26(2)22(25-19)13-29-16-5-3-4-15(11-16)23(27)28/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyROFDHFZEEIUMCW-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.09
Rot. Bonds6

About 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 68661767) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID68661767
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1ccc(F)c(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIInChI=1S/C23H19FN2O4/c1-14-6-8-18(24)21(10-14)30-17-7-9-19-20(12-17)26(2)22(25-19)13-29-16-5-3-4-15(11-16)23(27)28/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyROFDHFZEEIUMCW-UHFFFAOYSA-N
XLogP5.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[6-(4-Chloro-3-fluorophenoxy)-1-methyl-1h-benzimidazol-2-yl]methoxy}benzoic acid
CID 25115504
3-((6-((3,5-Dimethylpyridin-2-yl)oxy)-1-methyl-1H-benzo[d]imidazol-2-yl)methoxy)benzoic acid
CID 46908905
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552744
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552745
KSP Inhibitor, 4g
CID 25164869
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
1-(2,5-dimethoxyphenyl)-1H-benzimidazole-5-carboxylic acid
CID 3239142
1-(3-methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 4516609
(11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10024655
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
(11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10454345
2-(4-Benzhydryloxy-2-fluoro-phenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 15956783

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 68661767) is 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cc1ccc(F)c(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1.
What is the InChIKey of 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is ROFDHFZEEIUMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-14-6-8-18(24)21(10-14)30-17-7-9-19-20(12-17)26(2)22(25-19)13-29-16-5-3-4-15(11-16)23(27)28/h3-12H,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 406.41 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 68661767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).